REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bbz_1_C DATA FIRST_RESID 1 DATA SEQUENCE NLFVALYDFV ASGDNTLSIT KGEKLRVLGY NHNGEWCEAQ TKNGQGWVPS DATA SEQUENCE NYITPVNS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.716 175.510 0.344 0.000 1.280 1 N CA 0.000 53.219 53.050 0.282 0.000 0.885 1 N CB 0.000 38.782 38.487 0.491 0.000 1.341 2 L N 1.058 122.433 121.223 0.252 0.000 2.280 2 L HA 0.715 5.055 4.340 0.001 0.000 0.287 2 L C -1.617 175.371 176.870 0.197 0.000 1.023 2 L CA -0.101 54.871 54.840 0.219 0.000 0.819 2 L CB -0.189 41.917 42.059 0.079 0.000 1.212 2 L HN 0.501 nan 8.230 nan 0.000 0.420 3 F N 3.658 123.607 119.950 -0.002 0.000 2.639 3 F HA 0.741 5.268 4.527 0.001 0.000 0.339 3 F C -0.131 175.667 175.800 -0.003 0.000 1.071 3 F CA -0.889 57.112 58.000 0.002 0.000 0.994 3 F CB 1.942 40.949 39.000 0.012 0.000 1.341 3 F HN 0.173 nan 8.300 nan 0.000 0.498 4 V N 0.909 120.932 119.914 0.183 0.000 2.789 4 V HA 0.841 4.961 4.120 0.001 0.000 0.311 4 V C -0.939 175.201 176.094 0.076 0.000 1.073 4 V CA -0.882 61.471 62.300 0.089 0.000 0.921 4 V CB 1.631 33.467 31.823 0.021 0.000 1.009 4 V HN 0.967 nan 8.190 nan 0.000 0.426 5 A N 5.863 128.716 122.820 0.055 0.000 2.409 5 A HA 0.520 4.841 4.320 0.001 0.000 0.267 5 A C 0.695 178.229 177.584 -0.084 0.000 1.127 5 A CA -0.200 51.860 52.037 0.038 0.000 0.795 5 A CB 0.345 19.401 19.000 0.094 0.000 1.061 5 A HN 0.998 nan 8.150 nan 0.000 0.502 6 L N 1.311 122.378 121.223 -0.260 0.000 2.270 6 L HA 0.098 4.439 4.340 0.001 0.000 0.210 6 L C -0.294 176.102 176.870 -0.791 0.000 1.104 6 L CA 0.764 55.212 54.840 -0.653 0.000 0.804 6 L CB -0.354 41.036 42.059 -1.115 0.000 0.937 6 L HN 0.784 nan 8.230 nan 0.000 0.450 7 Y N -2.323 117.943 120.300 -0.057 0.000 2.625 7 Y HA 0.363 4.914 4.550 0.001 0.000 0.338 7 Y C -0.559 175.417 175.900 0.127 0.000 1.123 7 Y CA -1.963 56.091 58.100 -0.076 0.000 1.046 7 Y CB 0.488 38.717 38.460 -0.385 0.000 1.299 7 Y HN -0.219 nan 8.280 nan 0.000 0.464 8 D N 1.401 121.991 120.400 0.317 0.000 2.345 8 D HA 0.258 4.899 4.640 0.001 0.000 0.247 8 D C -1.240 175.360 176.300 0.501 0.000 1.108 8 D CA 0.513 54.702 54.000 0.313 0.000 0.894 8 D CB 1.097 42.015 40.800 0.196 0.000 1.203 8 D HN 0.415 nan 8.370 nan 0.000 0.430 9 F N 1.924 122.042 119.950 0.279 0.000 2.574 9 F HA 0.346 4.874 4.527 0.001 0.000 0.313 9 F C -1.539 174.345 175.800 0.140 0.000 1.130 9 F CA -0.794 57.346 58.000 0.233 0.000 0.936 9 F CB 1.245 40.343 39.000 0.163 0.000 1.219 9 F HN 0.037 nan 8.300 nan 0.000 0.445 10 V N 5.979 125.501 119.914 -0.653 0.000 2.394 10 V HA 0.701 4.822 4.120 0.001 0.000 0.282 10 V C 0.490 176.053 176.094 -0.885 0.000 1.031 10 V CA -0.624 61.346 62.300 -0.549 0.000 0.881 10 V CB 1.020 32.695 31.823 -0.247 0.000 0.982 10 V HN 1.061 nan 8.190 nan 0.000 0.451 11 A N 3.945 126.458 122.820 -0.511 0.000 2.531 11 A HA 0.403 4.723 4.320 0.001 0.000 0.236 11 A C 0.988 178.458 177.584 -0.190 0.000 1.062 11 A CA 0.567 52.434 52.037 -0.283 0.000 0.760 11 A CB 0.170 19.127 19.000 -0.072 0.000 0.995 11 A HN 1.338 nan 8.150 nan 0.000 0.501 12 S N 0.805 116.458 115.700 -0.080 0.000 2.846 12 S HA 0.539 5.010 4.470 0.001 0.000 0.249 12 S C 0.784 175.379 174.600 -0.008 0.000 1.028 12 S CA 0.576 58.756 58.200 -0.034 0.000 1.043 12 S CB -0.619 62.587 63.200 0.010 0.000 0.990 12 S HN 2.698 nan 8.310 nan 0.000 0.564 13 G N 1.893 110.690 108.800 -0.004 0.000 2.627 13 G HA2 -0.005 3.955 3.960 0.001 0.000 0.214 13 G HA3 -0.005 3.955 3.960 0.001 0.000 0.214 13 G C -0.520 174.373 174.900 -0.011 0.000 1.331 13 G CA -0.186 44.911 45.100 -0.005 0.000 0.891 13 G HN 0.510 nan 8.290 nan 0.000 0.539 14 D N -0.189 120.196 120.400 -0.025 0.000 2.837 14 D HA -0.228 4.412 4.640 0.001 0.000 0.230 14 D C 0.819 177.112 176.300 -0.012 0.000 1.152 14 D CA 1.538 55.503 54.000 -0.058 0.000 0.736 14 D CB -1.431 39.287 40.800 -0.137 0.000 1.084 14 D HN 1.351 nan 8.370 nan 0.000 0.429 15 N N -1.511 117.220 118.700 0.051 0.000 2.782 15 N HA -0.207 4.533 4.740 0.001 0.000 0.251 15 N C 0.083 175.709 175.510 0.194 0.000 1.101 15 N CA 1.349 54.476 53.050 0.128 0.000 0.764 15 N CB -1.076 37.538 38.487 0.212 0.000 1.122 15 N HN 0.594 nan 8.380 nan 0.000 0.561 16 T N -1.659 112.983 114.554 0.146 0.000 2.882 16 T HA 0.562 4.912 4.350 0.001 0.000 0.287 16 T C 0.008 174.834 174.700 0.209 0.000 1.014 16 T CA -0.806 61.440 62.100 0.244 0.000 1.049 16 T CB 2.175 71.229 68.868 0.311 0.000 1.001 16 T HN 0.202 nan 8.240 nan 0.000 0.525 17 L N 1.194 122.598 121.223 0.301 0.000 2.362 17 L HA 0.597 4.938 4.340 0.001 0.000 0.275 17 L C -0.156 176.881 176.870 0.278 0.000 0.998 17 L CA -0.333 54.628 54.840 0.202 0.000 0.820 17 L CB 2.190 44.324 42.059 0.124 0.000 1.270 17 L HN 0.830 nan 8.230 nan 0.000 0.415 18 S N 5.628 121.402 115.700 0.123 0.000 2.549 18 S HA 0.610 5.081 4.470 0.001 0.000 0.279 18 S C -0.201 174.504 174.600 0.175 0.000 1.321 18 S CA -0.315 57.937 58.200 0.087 0.000 1.054 18 S CB 0.066 63.265 63.200 -0.001 0.000 0.899 18 S HN 0.562 nan 8.310 nan 0.000 0.497 19 I N -0.112 120.613 120.570 0.257 0.000 2.730 19 I HA 0.620 4.791 4.170 0.001 0.000 0.298 19 I C -0.713 175.525 176.117 0.201 0.000 1.089 19 I CA -0.739 60.695 61.300 0.223 0.000 1.041 19 I CB 2.322 40.475 38.000 0.256 0.000 1.235 19 I HN 0.295 nan 8.210 nan 0.000 0.423 20 T N 3.368 118.006 114.554 0.140 0.000 2.823 20 T HA 0.265 4.615 4.350 0.001 0.000 0.279 20 T C -0.146 174.614 174.700 0.101 0.000 0.998 20 T CA -0.663 61.507 62.100 0.116 0.000 0.994 20 T CB 1.604 70.519 68.868 0.077 0.000 0.960 20 T HN 0.614 nan 8.240 nan 0.000 0.448 21 K N 1.369 121.825 120.400 0.094 0.000 2.491 21 K HA 0.195 4.516 4.320 0.001 0.000 0.279 21 K C 1.304 177.921 176.600 0.028 0.000 1.026 21 K CA 1.286 57.602 56.287 0.049 0.000 1.070 21 K CB -0.339 32.189 32.500 0.046 0.000 0.887 21 K HN 0.956 nan 8.250 nan 0.000 0.481 22 G N 2.820 111.625 108.800 0.008 0.000 2.241 22 G HA2 -0.298 3.663 3.960 0.001 0.000 0.244 22 G HA3 -0.298 3.663 3.960 0.001 0.000 0.244 22 G C 0.026 174.939 174.900 0.022 0.000 0.998 22 G CA 0.342 45.446 45.100 0.008 0.000 0.621 22 G HN 0.719 nan 8.290 nan 0.000 0.519 23 E N 1.316 121.539 120.200 0.038 0.000 2.360 23 E HA 0.414 4.764 4.350 0.001 0.000 0.269 23 E C 0.200 176.831 176.600 0.051 0.000 1.022 23 E CA -0.443 55.984 56.400 0.045 0.000 0.887 23 E CB 0.382 30.117 29.700 0.058 0.000 0.990 23 E HN 0.092 nan 8.360 nan 0.000 0.426 24 K N 4.170 124.597 120.400 0.046 0.000 2.144 24 K HA 0.352 4.672 4.320 0.001 0.000 0.270 24 K C -0.231 176.404 176.600 0.059 0.000 1.005 24 K CA -0.601 55.720 56.287 0.056 0.000 0.932 24 K CB 0.933 33.459 32.500 0.042 0.000 1.021 24 K HN 0.432 nan 8.250 nan 0.000 0.462 25 L N -0.917 120.354 121.223 0.081 0.000 2.506 25 L HA 0.596 4.937 4.340 0.001 0.000 0.257 25 L C -0.989 175.914 176.870 0.055 0.000 0.964 25 L CA -1.057 53.812 54.840 0.047 0.000 0.836 25 L CB 1.167 43.237 42.059 0.020 0.000 1.384 25 L HN 0.395 nan 8.230 nan 0.000 0.410 26 R N 0.888 121.384 120.500 -0.007 0.000 2.294 26 R HA 0.700 5.040 4.340 0.001 0.000 0.319 26 R C -0.505 175.713 176.300 -0.136 0.000 0.984 26 R CA -0.615 55.475 56.100 -0.017 0.000 0.861 26 R CB 1.817 32.105 30.300 -0.020 0.000 1.104 26 R HN 0.481 nan 8.270 nan 0.000 0.451 27 V N 5.186 124.980 119.914 -0.200 0.000 2.385 27 V HA 0.069 4.190 4.120 0.001 0.000 0.269 27 V C 0.416 176.339 176.094 -0.284 0.000 1.043 27 V CA -0.159 61.900 62.300 -0.401 0.000 0.906 27 V CB 1.048 32.428 31.823 -0.738 0.000 0.995 27 V HN 0.624 nan 8.190 nan 0.000 0.467 28 L N 4.554 125.587 121.223 -0.317 0.000 2.477 28 L HA 0.545 4.885 4.340 0.001 0.000 0.220 28 L C 1.078 177.797 176.870 -0.253 0.000 1.106 28 L CA 0.955 55.649 54.840 -0.244 0.000 0.851 28 L CB -0.771 41.142 42.059 -0.244 0.000 0.994 28 L HN 0.862 nan 8.230 nan 0.000 0.462 29 G N -2.710 105.855 108.800 -0.393 0.000 2.320 29 G HA2 0.293 4.253 3.960 0.001 0.000 0.297 29 G HA3 0.293 4.253 3.960 0.001 0.000 0.297 29 G C -1.931 172.712 174.900 -0.429 0.000 1.344 29 G CA -0.725 44.193 45.100 -0.302 0.000 0.851 29 G HN -0.187 nan 8.290 nan 0.000 0.567 30 Y N 0.110 120.502 120.300 0.153 0.000 2.662 30 Y HA 0.653 5.203 4.550 0.000 0.000 0.335 30 Y C 0.625 176.754 175.900 0.382 0.000 1.066 30 Y CA -0.896 57.374 58.100 0.283 0.000 1.116 30 Y CB 1.692 40.240 38.460 0.147 0.000 1.308 30 Y HN 0.793 nan 8.280 nan 0.000 0.502 31 N N 0.070 119.066 118.700 0.494 0.000 2.478 31 N HA 0.035 4.775 4.740 0.001 0.000 0.275 31 N C 1.015 176.618 175.510 0.155 0.000 1.221 31 N CA -0.142 53.045 53.050 0.227 0.000 0.979 31 N CB 0.163 38.631 38.487 -0.032 0.000 1.202 31 N HN 0.967 nan 8.380 nan 0.000 0.564 32 H N 0.799 119.912 119.070 0.071 0.000 2.297 32 H HA -0.249 4.308 4.556 0.000 0.000 0.289 32 H C 0.601 175.957 175.328 0.047 0.000 1.105 32 H CA 2.483 58.563 56.048 0.053 0.000 1.219 32 H CB -0.669 29.105 29.762 0.021 0.000 1.351 32 H HN 0.847 nan 8.280 nan 0.000 0.481 33 N N -0.229 118.013 118.700 -0.763 0.000 2.280 33 N HA 0.148 4.888 4.740 0.001 0.000 0.192 33 N C 1.300 176.675 175.510 -0.225 0.000 1.109 33 N CA 0.411 53.188 53.050 -0.455 0.000 0.855 33 N CB 0.623 38.778 38.487 -0.553 0.000 0.974 33 N HN 0.553 nan 8.380 nan 0.000 0.482 34 G N 1.494 110.214 108.800 -0.133 0.000 2.212 34 G HA2 -0.356 3.605 3.960 0.001 0.000 0.266 34 G HA3 -0.356 3.605 3.960 0.001 0.000 0.266 34 G C 0.708 175.580 174.900 -0.048 0.000 0.978 34 G CA 0.583 45.638 45.100 -0.075 0.000 0.632 34 G HN 0.505 nan 8.290 nan 0.000 0.537 35 E N -1.248 118.885 120.200 -0.112 0.000 2.153 35 E HA -0.022 4.329 4.350 0.001 0.000 0.194 35 E C 0.635 177.030 176.600 -0.341 0.000 0.988 35 E CA 0.854 57.108 56.400 -0.244 0.000 0.811 35 E CB 0.074 29.583 29.700 -0.317 0.000 0.746 35 E HN 0.704 nan 8.360 nan 0.000 0.466 36 W N -0.524 120.781 121.300 0.007 0.000 2.689 36 W HA 0.397 5.057 4.660 -0.000 0.000 0.340 36 W C -0.653 176.074 176.519 0.347 0.000 1.060 36 W CA -0.915 56.487 57.345 0.095 0.000 1.218 36 W CB 1.385 30.805 29.460 -0.068 0.000 1.410 36 W HN -0.175 nan 8.180 nan 0.000 0.528 37 C N 3.025 122.694 119.300 0.615 0.000 2.441 37 C HA 0.527 4.988 4.460 0.001 0.000 0.318 37 C C -0.361 174.653 174.990 0.040 0.000 1.222 37 C CA -0.621 58.544 59.018 0.245 0.000 1.474 37 C CB 0.504 28.236 27.740 -0.014 0.000 2.125 37 C HN 0.694 nan 8.230 nan 0.000 0.479 38 E N 3.323 123.263 120.200 -0.433 0.000 2.194 38 E HA 0.644 4.995 4.350 0.001 0.000 0.284 38 E C -0.238 176.060 176.600 -0.504 0.000 1.035 38 E CA 0.174 56.081 56.400 -0.821 0.000 0.836 38 E CB 1.025 30.073 29.700 -1.088 0.000 1.070 38 E HN 0.944 nan 8.360 nan 0.000 0.401 39 A N 4.336 126.933 122.820 -0.372 0.000 2.430 39 A HA 0.676 4.996 4.320 0.001 0.000 0.300 39 A C -1.140 176.330 177.584 -0.189 0.000 1.124 39 A CA -0.775 51.107 52.037 -0.259 0.000 0.766 39 A CB 1.594 20.486 19.000 -0.181 0.000 1.328 39 A HN 0.636 nan 8.150 nan 0.000 0.424 40 Q N 0.147 119.867 119.800 -0.134 0.000 2.285 40 Q HA 0.597 4.937 4.340 0.001 0.000 0.269 40 Q C -0.583 175.389 176.000 -0.046 0.000 1.030 40 Q CA -0.372 55.379 55.803 -0.088 0.000 0.788 40 Q CB 1.900 30.585 28.738 -0.087 0.000 1.266 40 Q HN 1.030 nan 8.270 nan 0.000 0.438 41 T N -0.820 113.719 114.554 -0.024 0.000 2.724 41 T HA 0.360 4.710 4.350 0.001 0.000 0.274 41 T C 0.852 175.551 174.700 -0.001 0.000 0.984 41 T CA -0.302 61.797 62.100 -0.001 0.000 1.024 41 T CB 0.949 69.828 68.868 0.018 0.000 1.320 41 T HN 0.737 nan 8.240 nan 0.000 0.555 42 K N 0.659 121.064 120.400 0.008 0.000 2.209 42 K HA -0.111 4.210 4.320 0.001 0.000 0.204 42 K C 0.405 177.008 176.600 0.005 0.000 1.048 42 K CA 1.719 58.010 56.287 0.006 0.000 0.940 42 K CB -0.718 31.789 32.500 0.011 0.000 0.729 42 K HN 0.676 nan 8.250 nan 0.000 0.451 43 N N 0.002 118.706 118.700 0.008 0.000 2.696 43 N HA 0.343 5.083 4.740 0.001 0.000 0.308 43 N C -0.233 175.279 175.510 0.004 0.000 1.915 43 N CA -0.083 52.971 53.050 0.007 0.000 0.906 43 N CB 1.530 40.023 38.487 0.012 0.000 1.284 43 N HN 0.399 nan 8.380 nan 0.000 0.488 44 G N -0.036 108.761 108.800 -0.006 0.000 2.373 44 G HA2 0.028 3.988 3.960 0.001 0.000 0.634 44 G HA3 0.028 3.988 3.960 0.001 0.000 0.634 44 G C -1.969 172.912 174.900 -0.032 0.000 1.267 44 G CA -1.021 44.070 45.100 -0.015 0.000 1.008 44 G HN 0.398 nan 8.290 nan 0.000 0.497 45 Q N -0.994 118.778 119.800 -0.048 0.000 2.456 45 Q HA 0.753 5.093 4.340 0.001 0.000 0.283 45 Q C 0.026 175.966 176.000 -0.099 0.000 1.084 45 Q CA -0.553 55.195 55.803 -0.093 0.000 0.801 45 Q CB 2.581 31.246 28.738 -0.121 0.000 1.434 45 Q HN 2.279 nan 8.270 nan 0.000 0.419 46 G N -0.089 108.603 108.800 -0.180 0.000 2.356 46 G HA2 0.182 4.143 3.960 0.001 0.000 0.300 46 G HA3 0.182 4.143 3.960 0.001 0.000 0.300 46 G C -2.228 172.539 174.900 -0.221 0.000 1.331 46 G CA -1.148 43.843 45.100 -0.183 0.000 0.905 46 G HN 0.429 nan 8.290 nan 0.000 0.587 47 W N 0.216 121.525 121.300 0.015 0.000 2.261 47 W HA 0.547 5.207 4.660 0.001 0.000 0.323 47 W C 0.725 177.371 176.519 0.211 0.000 1.243 47 W CA 0.150 57.532 57.345 0.061 0.000 1.210 47 W CB 1.596 30.990 29.460 -0.109 0.000 1.149 47 W HN 0.665 nan 8.180 nan 0.000 0.562 48 V N 0.734 120.921 119.914 0.455 0.000 3.114 48 V HA 0.647 4.768 4.120 0.001 0.000 0.308 48 V C -2.854 173.188 176.094 -0.087 0.000 1.168 48 V CA -3.649 58.709 62.300 0.096 0.000 1.015 48 V CB 1.812 33.649 31.823 0.024 0.000 1.050 48 V HN 0.264 nan 8.190 nan 0.000 0.433 49 P HA 0.281 nan 4.420 nan 0.000 0.267 49 P C 0.739 177.887 177.300 -0.253 0.000 1.209 49 P CA 0.324 62.966 63.100 -0.765 0.000 0.763 49 P CB 1.073 32.079 31.700 -1.156 0.000 0.816 50 S N 2.318 117.935 115.700 -0.140 0.000 2.399 50 S HA -0.165 4.306 4.470 0.001 0.000 0.231 50 S C 1.594 176.251 174.600 0.096 0.000 1.022 50 S CA 1.333 59.568 58.200 0.058 0.000 0.983 50 S CB -0.679 62.580 63.200 0.098 0.000 0.803 50 S HN 0.550 nan 8.310 nan 0.000 0.480 51 N N -0.008 118.736 118.700 0.072 0.000 2.521 51 N HA 0.029 4.770 4.740 0.001 0.000 0.188 51 N C 0.222 175.953 175.510 0.368 0.000 1.146 51 N CA 0.371 53.527 53.050 0.176 0.000 0.893 51 N CB -0.146 38.415 38.487 0.124 0.000 0.975 51 N HN 0.341 nan 8.380 nan 0.000 0.451 52 Y N -0.182 120.167 120.300 0.081 0.000 2.458 52 Y HA 0.339 4.889 4.550 0.000 0.000 0.256 52 Y C 0.644 176.555 175.900 0.018 0.000 1.159 52 Y CA -0.476 57.724 58.100 0.167 0.000 1.261 52 Y CB 0.080 38.617 38.460 0.127 0.000 1.119 52 Y HN 0.021 nan 8.280 nan 0.000 0.524 53 I N -3.592 117.091 120.570 0.187 0.000 2.934 53 I HA 0.809 4.980 4.170 0.001 0.000 0.306 53 I C -0.624 175.644 176.117 0.251 0.000 1.110 53 I CA -0.825 60.587 61.300 0.187 0.000 1.019 53 I CB 2.721 40.847 38.000 0.210 0.000 1.227 53 I HN -0.286 nan 8.210 nan 0.000 0.434 54 T N 3.050 117.760 114.554 0.261 0.000 2.982 54 T HA 0.527 4.878 4.350 0.001 0.000 0.321 54 T C -2.905 171.697 174.700 -0.164 0.000 1.229 54 T CA -1.161 61.001 62.100 0.103 0.000 1.044 54 T CB 2.148 71.011 68.868 -0.007 0.000 1.184 54 T HN 0.509 nan 8.240 nan 0.000 0.477 55 P HA 0.165 nan 4.420 nan 0.000 0.267 55 P C -0.303 176.793 177.300 -0.340 0.000 1.200 55 P CA -0.429 62.178 63.100 -0.822 0.000 0.772 55 P CB 0.344 31.614 31.700 -0.717 0.000 0.855 56 V N -0.271 119.494 119.914 -0.249 0.000 3.133 56 V HA 0.295 4.416 4.120 0.001 0.000 0.305 56 V C 0.368 176.395 176.094 -0.112 0.000 1.084 56 V CA -0.633 61.593 62.300 -0.124 0.000 1.089 56 V CB -0.185 31.598 31.823 -0.067 0.000 1.073 56 V HN 0.633 nan 8.190 nan 0.000 0.477 57 N N 0.195 118.849 118.700 -0.076 0.000 2.735 57 N HA -0.172 4.569 4.740 0.001 0.000 0.248 57 N C -0.081 175.390 175.510 -0.066 0.000 1.083 57 N CA 1.396 54.410 53.050 -0.061 0.000 0.703 57 N CB -1.696 36.761 38.487 -0.050 0.000 1.005 57 N HN 1.147 nan 8.380 nan 0.000 0.550 58 S N 0.000 115.655 115.700 -0.076 0.000 2.498 58 S HA 0.000 4.470 4.470 0.001 0.000 0.327 58 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 58 S CB 0.000 63.145 63.200 -0.093 0.000 0.593 58 S HN 0.000 nan 8.310 nan 0.000 0.517